1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate

C15H17NO5 — CID 129030941

IUPAC1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO5/c1-2-20-14(18)12-8-16(9-13(12)17)15(19)21-10-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3
InChIKeyGTYVYKLLNLNCCM-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.01
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate (PubChem CID 129030941) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate
PubChem CID129030941
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO5/c1-2-20-14(18)12-8-16(9-13(12)17)15(19)21-10-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3
InChIKeyGTYVYKLLNLNCCM-UHFFFAOYSA-N
XLogP2.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate (CID 129030941) is 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate is CCOC(=O)C1=C(O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate?
The InChIKey is GTYVYKLLNLNCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-20-14(18)12-8-16(9-13(12)17)15(19)21-10-11-6-4-3-5-7-11/h3-7,17H,2,8-10H2,1H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl 4-hydroxy-2,5-dihydropyrrole-1,3-dicarboxylate is sourced from PubChem (CID 129030941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).